
 CHEMBL542915

 55 56  0  0  0  0  0  0  0  0999 V2000
    8.2610   -1.6924   -1.8532 C   0  0  0  0  0
    7.7378   -2.0602   -0.4549 C   0  0  0  0  0
    7.0713   -0.9441    0.2699 N   0  0  0  0  0
    5.8070   -0.4758   -0.3513 C   0  0  0  0  0
    4.7599   -1.5840   -0.4970 C   0  0  0  0  0
    8.0273    0.1609    0.5180 C   0  0  0  0  0
    7.5235    1.2041    1.5336 C   0  0  0  0  0
    8.5405    2.0910    1.8315 O   0  0  0  0  0
    9.0759    2.9704    0.9419 C   0  0  0  0  0
    8.5189    3.1903   -0.1262 O   0  0  0  0  0
   10.4581    3.5275    1.2047 C   0  0  0  0  0
   10.6145    4.9871    0.7281 C   0  0  0  0  0
   11.8921    5.4276    1.4322 C   0  0  0  0  0
   11.8378    4.7491    2.8105 C   0  0  0  0  0
   10.6667    3.7619    2.7151 C   0  0  0  0  0
   11.4674    2.5687    0.5392 C   0  0  0  0  0
   11.4298    2.3837   -0.8587 C   0  0  0  0  0
   12.2792    1.4681   -1.4863 C   0  0  0  0  0
   13.1927    0.7116   -0.7325 C   0  0  0  0  0
   13.2522    0.9083    0.6556 C   0  0  0  0  0
   12.4034    1.8217    1.2857 C   0  0  0  0  0
   14.0450   -0.2709   -1.3577 N   0  0  0  0  0
   14.1129   -0.6332   -2.6520 C   0  0  0  0  0
   15.0304   -1.6072   -2.7936 N   0  0  0  0  0
   15.5142   -1.8293   -1.5790 N   0  0  0  0  0
   14.9193   -1.0244   -0.7117 N   0  0  0  0  0
   -0.4056   -0.9078    3.2891 Cl  0  0  0  0  0
    7.4417   -1.3434   -2.5129 H   0  0  0  0  0
    9.0501   -0.9144   -1.7992 H   0  0  0  0  0
    8.7198   -2.5898   -2.3188 H   0  0  0  0  0
    8.5940   -2.4306    0.1500 H   0  0  0  0  0
    7.0539   -2.9269   -0.5400 H   0  0  0  0  0
    5.9920    0.0076   -1.3341 H   0  0  0  0  0
    5.3297    0.2722    0.3120 H   0  0  0  0  0
    5.0686   -2.3477   -1.2384 H   0  0  0  0  0
    3.8075   -1.1439   -0.8603 H   0  0  0  0  0
    4.5746   -2.0672    0.4862 H   0  0  0  0  0
    8.2856    0.6737   -0.4318 H   0  0  0  0  0
    8.9624   -0.2651    0.9479 H   0  0  0  0  0
    7.2405    0.6783    2.4695 H   0  0  0  0  0
    6.6425    1.7679    1.1632 H   0  0  0  0  0
    9.7724    5.5984    1.1304 H   0  0  0  0  0
   10.6368    5.1340   -0.3727 H   0  0  0  0  0
   12.7287    4.9607    0.8653 H   0  0  0  0  0
   12.0757    6.5227    1.4574 H   0  0  0  0  0
   12.8102    4.2373    2.9777 H   0  0  0  0  0
   11.6502    5.4506    3.6521 H   0  0  0  0  0
   10.7305    2.8753    3.3805 H   0  0  0  0  0
    9.7680    4.3228    3.0696 H   0  0  0  0  0
   10.7257    2.9374   -1.4655 H   0  0  0  0  0
   12.2067    1.3452   -2.5568 H   0  0  0  0  0
   13.9471    0.3379    1.2586 H   0  0  0  0  0
   12.4741    1.9168    2.3575 H   0  0  0  0  0
   13.5257   -0.2254   -3.4627 H   0  0  0  0  0
   -0.3885    0.3767    2.7969 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
 25 26  2  0  0  0
 27 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL542915

>  <PubChem CID>
45261251

>  <Formula>
C19H28ClN5O2

>  <Molecular Weight>
393.916000

>  <IUPAC Name>
2-(diethylamino)ethyl 1-[4-(tetrazol-1-yl)phenyl]cyclopentane-1-carboxylate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=C(C=C2)N3C=NN=N3.Cl

>  <Isomeric SMILES>
CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=C(C=C2)N3C=NN=N3.Cl

>  <InChI Std. ID>
InChI=1S/C19H27N5O2.ClH/c1-3-23(4-2)13-14-26-18(25)19(11-5-6-12-19)16-7-9-17(10-8-16)24-15-20-21-22-24;/h7-10,15H,3-6,11-14H2,1-2H3;1H

>  <InChI Key>
CIJKNSKFLKAZIG-UHFFFAOYSA-N

